tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane

C37H49IO5Si — CID 67268189

IUPACtert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane
SMILESCOCOc1cc(CI)cc(OCOC)c1C/C=C(\C)CC/C=C(\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H49IO5Si/c1-29(21-22-34-35(41-27-39-6)23-31(25-38)24-36(34)42-28-40-7)15-14-16-30(2)26-43-44(37(3,4)5,32-17-10-8-11-18-32)33-19-12-9-13-20-33/h8-13,16-21,23-24H,14-15,22,25-28H2,1-7H3/b29-21+,30-16+
InChIKeyAHVNJXLEYPOBAR-ZOALVXRDSA-N
MW728.78 g/mol
LogP8.38
Rot. Bonds17

About tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane

tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane (PubChem CID 67268189) has the molecular formula C37H49IO5Si and a molecular weight of 728.78 g/mol. Its IUPAC name is tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane
PubChem CID67268189
Molecular FormulaC37H49IO5Si
Molecular Weight728.78 g/mol
Exact Mass728.24
IUPAC Nametert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane
SMILESCOCOc1cc(CI)cc(OCOC)c1C/C=C(\C)CC/C=C(\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H49IO5Si/c1-29(21-22-34-35(41-27-39-6)23-31(25-38)24-36(34)42-28-40-7)15-14-16-30(2)26-43-44(37(3,4)5,32-17-10-8-11-18-32)33-19-12-9-13-20-33/h8-13,16-21,23-24H,14-15,22,25-28H2,1-7H3/b29-21+,30-16+
InChIKeyAHVNJXLEYPOBAR-ZOALVXRDSA-N
XLogP8.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(Z)-2-methylhex-2-enoxy]-diphenylsilane
CID 71217058
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 46192380
tert-butyl-[(E)-2-methyldec-2-enoxy]-diphenylsilane
CID 135032541
tert-butyl-(8-chloro-3,7-dimethylocta-2,6-dienoxy)-diphenylsilane
CID 72997103
tert-butyl-[(2E,6Z)-7-methoxy-3-methylhepta-2,6-dienoxy]-diphenylsilane
CID 10763220
O-[(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-enyl]hydroxylamine
CID 24808385
tert-butyl-[(Z,6S)-6-methoxy-2-methyloct-2-en-7-ynoxy]-diphenylsilane
CID 53375456
[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate
CID 66575383
tert-butyl-[(2E,6E,10Z)-3-ethyl-7,11-dimethyltrideca-2,6,10-trienoxy]-diphenylsilane
CID 10624878
tri(propan-2-yl)-[(2E,6E,10E)-2,6,10-trimethyl-12-phenyldodeca-2,6,10-trienoxy]silane
CID 89432026
tert-butyl-diphenyl-[(2Z,6Z,10Z)-3,7,11,15-tetramethyl-9-phenylhexadeca-2,6,10,14-tetraenoxy]silane
CID 140737174
tert-butyl-[(2E)-2,6-dimethyl-9-phenylnona-2,6-dienoxy]-dimethylsilane
CID 59479992

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane (CID 67268189) is tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane is COCOc1cc(CI)cc(OCOC)c1C/C=C(\C)CC/C=C(\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane?
The InChIKey is AHVNJXLEYPOBAR-ZOALVXRDSA-N. The full InChI is InChI=1S/C37H49IO5Si/c1-29(21-22-34-35(41-27-39-6)23-31(25-38)24-36(34)42-28-40-7)15-14-16-30(2)26-43-44(37(3,4)5,32-17-10-8-11-18-32)33-19-12-9-13-20-33/h8-13,16-21,23-24H,14-15,22,25-28H2,1-7H3/b29-21+,30-16+.
What are the key properties of tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane?
tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane has a molecular weight of 728.78 g/mol, XLogP of 8.38, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane is sourced from PubChem (CID 67268189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).